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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-497.320564
Energy at 298.15K	-497.320382
HF Energy	-497.320564
Nuclear repulsion energy	36.407107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2666	2612	141.37
2	A'	1201	1177	13.29
3	A'	708	694	93.34

Atom	x (Å)	y (Å)
C1	0.047	1.277
Cl2	0.047	-0.537
H3	-1.086	1.470

	C1	Cl2	H3
C1		1.8148	1.1495
Cl2	1.8148		2.3049
H3	1.1495	2.3049

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/6-31G

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-497.319227
Energy at 298.15K	-497.319049
HF Energy	-497.319227
Nuclear repulsion energy	37.547176

Number	Element	Mulliken
1	C	-0.252
2	Cl	0.086
3	H	0.167

	x	y	z	Total
	-1.656	-0.183	0.000	1.666
CHELPG
AIM
ESP

	x	y	z
x	2.291	-0.403	0.000
y	-0.403	5.001	0.000
z	0.000	0.000	1.584

<r²>	30.204
(<r²>)^1/2	5.496

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")